Gaussian 09 GINC-KIMIK2069 CBGUSER 000228225 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 126.0917 0 1 AuxInfo=1/0/N:6,7,10,9,3,4,8,5,2,1/E:(1,2)(5,6)/CRV:3.3,7.3,8.3,10.1/rA:25O1NCCC3CCC3CC3HHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s5;s8;s8;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2981.inp" -scrdir="/scratch/" chk=000228225.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 5 3 4 5 6 11 12 7 13 14 8 15 16 17 18 19 20 9 10 21 22 23 24 25 1.2233 1.4895 1.4833 1.3959 1.5279 1.1192 1.111 1.5291 1.1138 1.114 1.5096 1.0946 1.0986 1.096 1.0963 1.0973 1.0956 1.4907 1.3319 1.0977 1.0985 1.1039 1.0806 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 4 2 2 2 6 6 11 2 2 2 7 7 13 1 1 2 3 3 3 15 15 16 4 4 4 18 18 19 5 5 9 8 8 8 21 21 22 8 8 24 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 4 5 5 6 11 12 11 12 12 7 13 14 13 14 14 2 8 8 15 16 17 16 17 17 18 19 20 19 20 20 9 10 10 21 22 23 22 23 23 24 25 25 117.2367 119.1248 123.5656 111.4691 108.3798 109.191 109.704 110.762 107.2113 111.9433 109.6091 108.7085 109.9754 110.0782 106.3625 120.3099 122.0517 117.6259 112.3644 111.0679 110.8069 107.3562 107.7734 107.2459 111.9143 111.5544 111.0498 106.9676 107.5938 107.5254 113.6658 121.0891 125.1369 112.5415 112.1493 110.1713 107.6563 107.0972 106.936 123.3152 123.5476 113.1275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 4 4 4 5 5 5 3 3 3 5 5 5 3 3 4 4 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 1 1 2 2 5 5 5 10 10 10 5 5 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 11 12 6 11 12 7 13 14 7 13 14 1 8 1 8 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 10 9 10 21 22 23 21 22 23 24 25 24 25 81.4634 -157.7095 -41.2351 -101.5298 19.2973 135.7717 85.4306 -152.2591 -36.3855 -91.4312 30.879 146.7526 0.6247 179.3624 177.4306 -3.8316 -60.8941 59.3829 178.4781 179.0566 -60.6664 58.4288 60.8992 -178.8239 -59.7287 -57.8374 61.9721 -178.0977 -179.9383 -60.1287 59.8014 63.1895 -177.001 -57.0709 83.5219 -92.8854 -95.1925 88.4003 175.3492 53.7808 -65.2057 -8.4133 -129.9817 111.0319 176.646 -2.1423 0.6704 -178.1178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 124 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20355 LenC2= 3977 LenP2D= 13995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.03D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00324 0.00396 0.00519 0.00817 0.00827 0.01033 0.01610 0.01851 0.03006 0.03121 0.04204 0.04574 0.04936 0.05356 0.05456 0.05462 0.05538 0.05624 0.05704 0.07200 0.07472 0.09391 0.09613 0.12928 0.13066 0.13909 0.15795 0.15920 0.15967 0.16000 0.16006 0.16015 0.16035 0.16062 0.16114 0.16251 0.21875 0.22137 0.22695 0.24463 0.25034 0.25282 0.25951 0.29225 0.29547 0.30964 0.31839 0.32184 0.32330 0.32574 0.32879 0.33262 0.33799 0.33830 0.33933 0.34027 0.34080 0.34148 0.34165 0.34241 0.34270 0.34759 0.35816 0.37353 0.41534 0.46964 0.59637 0.76072 RFO step: Lambda=-2.61174613D-07. 1 2 3 0.00146140 0.00000204 0.00000000 0.00000066 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.41560 2.81024 2.79984 2.63194 2.91835 2.08395 2.08853 2.91816 2.08153 2.09653 2.86750 2.08960 2.08352 2.08912 2.08776 2.08599 2.08940 2.86514 2.57055 2.08453 2.09300 2.08724 2.07205 2.06992 2.03734 2.03948 2.18920 1.96613 1.87982 1.88359 1.90844 1.93221 1.89151 1.98741 1.89355 1.88539 1.91602 1.90623 1.87159 2.11325 2.07270 2.09723 1.94857 1.91692 1.92340 1.90020 1.88306 1.89041 1.94966 1.93963 1.91901 1.88362 1.88047 1.88934 1.99367 2.13172 2.14992 1.94682 1.93944 1.91026 1.89344 1.90814 1.86367 2.11408 2.13299 2.03548 1.51156 -2.66562 -0.62688 -1.44298 0.66302 2.70175 1.32744 -2.81664 -0.79318 -2.01920 0.11990 2.14336 0.01423 -3.12253 -2.92210 0.22433 -1.02273 1.08683 -3.11506 -3.11225 -1.00269 1.07860 1.08816 -3.08547 -1.00417 -1.02496 1.07984 -3.11181 3.13150 -1.04688 1.04464 1.08405 -3.09433 -1.00280 0.82213 -2.18894 -2.32419 0.94793 -2.98883 1.17909 -0.87493 0.02069 -2.09457 2.13460 3.01968 -0.08222 0.02039 -3.08152 -0.00004 -0.00005 0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00006 -0.00002 0.00003 -0.00003 -0.00004 0.00000 -0.00003 -0.00005 -0.00001 -0.00003 -0.00004 -0.00001 -0.00002 -0.00004 -0.00001 -0.00005 -0.00005 -0.00004 -0.00004 0.00008 -0.00003 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00008 -0.00012 0.00019 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00004 0.00004 0.00005 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00012 -0.00001 0.00010 -0.00015 0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00004 -0.00002 0.00002 -0.00001 -0.00007 0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 -0.00004 0.00000 -0.00015 -0.00012 0.00008 0.00010 0.00007 0.00002 -0.00009 -0.00010 0.00012 -0.00001 0.00006 0.00002 -0.00009 -0.00017 0.00026 -0.00012 0.00002 -0.00003 0.00001 0.00004 0.00008 -0.00002 0.00010 0.00003 -0.00010 -0.00002 0.00000 -0.00002 0.00008 -0.00008 -0.00009 0.00001 0.00006 -0.00005 0.00002 0.00006 0.00004 -0.00001 -0.00004 0.00166 0.00162 0.00162 0.00185 0.00181 0.00181 0.00030 0.00016 0.00019 0.00008 -0.00006 -0.00003 -0.00003 0.00010 0.00018 0.00031 0.00021 0.00017 0.00026 0.00039 0.00034 0.00043 0.00025 0.00021 0.00030 0.00114 0.00107 0.00116 0.00133 0.00126 0.00135 0.00129 0.00122 0.00130 -0.00003 0.00006 -0.00017 -0.00007 0.00083 0.00095 0.00084 0.00075 0.00086 0.00075 -0.00023 0.00007 -0.00013 0.00017 -0.00013 -0.00006 -0.00010 0.00009 0.00007 0.00000 -0.00002 0.00017 -0.00008 0.00011 -0.00020 -0.00007 -0.00001 -0.00001 -0.00009 -0.00007 -0.00007 0.00002 -0.00003 -0.00005 -0.00008 0.00001 -0.00011 -0.00010 -0.00019 -0.00007 0.00019 0.00007 -0.00008 0.00010 -0.00028 0.00007 0.00012 0.00017 -0.00011 0.00029 -0.00029 -0.00003 -0.00003 -0.00008 -0.00030 0.00037 0.00026 -0.00001 0.00007 -0.00006 -0.00006 -0.00020 0.00015 -0.00020 -0.00013 0.00018 0.00001 0.00000 0.00006 -0.00016 0.00004 0.00006 -0.00011 -0.00014 0.00014 0.00004 0.00001 -0.00013 -0.00012 0.00026 -0.00095 -0.00131 -0.00116 -0.00061 -0.00097 -0.00082 0.00052 0.00018 0.00025 0.00011 -0.00022 -0.00016 0.00126 0.00185 0.00168 0.00226 -0.00029 -0.00020 -0.00042 -0.00005 0.00004 -0.00018 -0.00006 0.00003 -0.00019 -0.00256 -0.00236 -0.00258 -0.00232 -0.00213 -0.00234 -0.00210 -0.00191 -0.00212 -0.00077 -0.00028 -0.00135 -0.00085 -0.00160 -0.00174 -0.00161 -0.00212 -0.00226 -0.00212 -0.00025 -0.00044 0.00029 0.00009 -0.00002 -0.00007 0.00000 -0.00006 0.00009 -0.00001 -0.00002 0.00018 -0.00007 0.00010 -0.00018 -0.00009 -0.00002 -0.00005 -0.00011 -0.00005 -0.00008 -0.00005 -0.00001 -0.00005 -0.00010 -0.00002 -0.00013 -0.00012 -0.00019 -0.00011 0.00019 -0.00008 -0.00019 0.00017 -0.00018 0.00014 0.00014 0.00008 -0.00020 0.00041 -0.00030 0.00003 -0.00001 -0.00017 -0.00047 0.00063 0.00014 0.00001 0.00004 -0.00005 -0.00002 -0.00012 0.00013 -0.00010 -0.00010 0.00008 -0.00001 0.00000 0.00004 -0.00008 -0.00003 -0.00003 -0.00010 -0.00008 0.00009 0.00006 0.00007 -0.00010 -0.00013 0.00022 0.00071 0.00031 0.00046 0.00124 0.00084 0.00099 0.00082 0.00034 0.00043 0.00020 -0.00028 -0.00019 0.00122 0.00195 0.00185 0.00258 -0.00007 -0.00003 -0.00016 0.00034 0.00038 0.00025 0.00020 0.00023 0.00011 -0.00142 -0.00129 -0.00142 -0.00099 -0.00086 -0.00099 -0.00082 -0.00069 -0.00082 -0.00081 -0.00022 -0.00151 -0.00092 -0.00076 -0.00079 -0.00077 -0.00137 -0.00139 -0.00137 -0.00048 -0.00038 0.00016 0.00026 2.41558 2.81017 2.79983 2.63187 2.91844 2.08395 2.08851 2.91834 2.08146 2.09663 2.86732 2.08951 2.08351 2.08908 2.08764 2.08594 2.08932 2.86509 2.57054 2.08447 2.09290 2.08722 2.07192 2.06980 2.03716 2.03937 2.18939 1.96605 1.87963 1.88377 1.90826 1.93235 1.89165 1.98749 1.89335 1.88580 1.91572 1.90626 1.87158 2.11308 2.07223 2.09786 1.94871 1.91693 1.92344 1.90015 1.88303 1.89029 1.94979 1.93953 1.91891 1.88370 1.88046 1.88934 1.99371 2.13164 2.14989 1.94679 1.93934 1.91017 1.89353 1.90820 1.86374 2.11398 2.13286 2.03570 1.51227 -2.66531 -0.62642 -1.44174 0.66386 2.70275 1.32826 -2.81630 -0.79275 -2.01900 0.11962 2.14318 0.01545 -3.12059 -2.92024 0.22691 -1.02280 1.08679 -3.11522 -3.11191 -1.00231 1.07886 1.08836 -3.08523 -1.00406 -1.02638 1.07855 -3.11324 3.13051 -1.04775 1.04365 1.08324 -3.09502 -1.00362 0.82132 -2.18915 -2.32570 0.94701 -2.98960 1.17830 -0.87570 0.01933 -2.09596 2.13322 3.01920 -0.08260 0.02054 -3.08125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000032 0.006918 0.001461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.647513e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 5 3 4 5 6 11 12 7 13 14 8 15 16 17 18 19 20 9 10 21 22 23 24 25 1.2783 1.4871 1.4816 1.3928 1.5443 1.1028 1.1052 1.5442 1.1015 1.1094 1.5174 1.1058 1.1026 1.1055 1.1048 1.1039 1.1057 1.5162 1.3603 1.1031 1.1076 1.1045 1.0965 1.0954 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 4 2 2 2 6 6 11 2 2 2 7 7 13 1 1 2 3 3 3 15 15 16 4 4 4 18 18 19 5 5 9 8 8 8 21 21 22 8 8 24 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 4 4 4 5 5 5 3 3 3 5 5 5 3 3 4 4 2 2 2 11 11 11 12 12 12 2 2 2 13 13 13 14 14 14 1 1 2 2 5 5 5 10 10 10 5 5 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 6 11 12 6 11 12 7 13 14 7 13 14 1 8 1 8 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 9 10 9 10 21 22 23 21 22 23 24 25 24 86.6063 -152.7287 -35.9178 -82.6768 37.9883 154.7991 76.0566 -161.3817 -45.446 -115.6917 6.87 122.8057 0.8151 -178.908 -167.4238 12.8531 -58.5981 62.2707 -178.4798 -178.3189 -57.45 61.7995 62.347 -176.7842 -57.5347 -58.7258 61.8706 -178.2939 179.4218 -59.9819 59.8536 62.1117 -177.292 -57.4564 47.1044 -125.417 -133.1661 54.3125 -171.2474 67.5571 -50.1298 1.1856 -120.0098 122.3033 173.0151 -4.7109 1.168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:6,7,10,9,3,4,8,5,2,1/E:(1,2)(5,6)/CRV:3.3,7.3,8.3,10.1/rA:25O1NCCC3CCC3CC3HHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s5;s8;s8;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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2.651249 4.199651 3.676086 0.000000 4.261118 2.107903 2.670212 1.109435 3.259956 3.000607 2.177929 3.865035 4.831214 4.245602 3.720243 2.656328 1.779966 0.000000 3.984458 2.800908 2.206221 3.119864 3.675114 1.105768 4.222231 4.840562 5.455351 5.720257 3.106090 2.574574 3.818176 2.450735 0.000000 2.761116 2.800012 2.180789 3.811481 3.022851 1.102554 5.032192 4.341147 4.725889 5.464270 2.492442 3.101256 4.351084 3.602427 1.796415 0.000000 4.051536 3.471419 2.187759 4.266599 4.198884 1.105516 5.089799 5.634807 6.305393 6.537453 2.527720 2.522245 5.118615 3.875323 1.787731 1.789900 0.000000 4.989757 2.821364 3.002700 2.206171 4.067601 4.154925 1.104793 4.745355 6.142122 4.582095 3.660555 2.261128 3.108714 2.553124 4.104310 4.987855 4.670573 0.000000 4.699073 2.835647 3.710858 2.198232 3.606847 5.015680 1.103857 3.752313 5.219815 3.164790 4.174276 3.422432 2.534887 3.104274 5.046432 5.565262 5.759836 1.785968 0.000000 5.707138 3.476575 4.201901 2.184558 4.537326 5.129590 1.105665 4.703361 5.983301 4.306621 5.003359 3.730123 2.517156 2.497037 4.784522 5.828241 5.849487 1.785380 1.790387 0.000000 3.944477 4.602417 5.892687 4.925410 3.499385 6.339553 5.944720 2.178048 1.103084 2.668182 6.041918 6.704018 4.138955 5.598783 6.469976 5.822770 7.383901 6.808902 5.667486 6.446102 0.000000 3.318624 3.802535 4.930680 4.158782 2.886534 5.010724 5.501107 2.176167 1.107567 3.257969 5.257148 5.813924 3.495729 4.537100 5.016640 4.424219 6.063824 6.266914 5.556150 6.007250 1.793951 0.000000 2.605042 4.051521 5.020209 4.871986 2.726748 5.316127 6.041254 2.152664 1.104522 3.249106 4.963544 5.997804 4.424156 5.466825 5.676689 4.611096 6.254991 6.681010 5.865594 6.768022 1.800911 1.775677 0.000000 4.404696 4.199051 5.626100 4.162385 3.521729 6.571106 4.567462 2.143527 2.776699 1.096481 5.807282 6.108270 3.406348 5.123633 6.694895 6.435090 7.589522 5.504172 3.952636 4.989028 2.451850 3.539116 3.555854 0.000000 3.798973 2.995108 4.294843 2.983472 2.776027 5.512268 3.023294 2.153742 3.537173 1.095354 4.468624 4.570370 2.663311 4.080203 5.717779 5.630705 6.427862 3.822080 2.256803 3.665879 3.760873 4.204021 4.165172 1.865083 0.000000 1.5733214 1.0459388 0.7206774 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20355 LenC2= 3973 LenP2D= 13871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.03D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -442.915359609500 -442.891270838627 0.024088770874 -443.087482992463 -0.196212153836 -443.027958454708 0.059524537755 -443.179607297283 -0.151648842575 -443.210220536679 -0.030613239396 -443.210766095727 -0.000545559048 -443.210960408347 -0.000194312620 -443.210979693109 -0.000019284761 -443.210981061569 -0.000001368460 -443.211086807029 -0.000105745460 -443.211087009733 -0.000000202704 -443.211086974256 0.000000035477 -443.211087018730 -0.000000044474 -443.211087021742 -0.000000003012 -443.211087021919 -0.000000000177 -443.211087021966 -0.000000000047 -443.211087021965 0.000000000000 -443.211087022 18 4.413317274204e+02 -2.148356947852e+03 7.055355575382e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 402653184 MDV= 366325455 LenX= 366325455 LenY= 366308114 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.38382135e-01 1.23502653e+00 8.34671568e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000965641 -0.063513735 -0.034084635 0.003180412 0.007401803 0.003359668 -0.005252423 -0.002215183 -0.009357805 -0.001614227 -0.004462616 0.005425575 0.007011265 0.051261674 0.023805975 0.001368681 -0.005386965 0.002465489 -0.000614864 0.004854076 -0.002735906 0.015632494 -0.006584656 0.007987248 -0.009419800 -0.006911024 0.009174606 -0.012144761 0.014425963 -0.012743884 -0.001954152 0.006816852 0.007656923 -0.002188009 -0.000597336 0.001693295 0.004179967 -0.000715111 -0.004408692 -0.002993748 -0.001447185 -0.002826400 0.001214240 0.005619872 0.004752747 -0.003078280 -0.002798397 -0.000247906 0.006132391 -0.001085374 -0.002262053 0.005705650 -0.000773131 -0.002427725 -0.004190010 -0.001647659 -0.000560476 0.000215778 0.005938997 0.003913197 -0.003939948 0.002428571 0.000191366 0.004486743 0.000145770 0.003463707 0.001417326 -0.002451682 0.000181854 -0.010991527 0.000404075 0.006543379 0.006871161 0.001292400 -0.008959547 0.063513735 0.011889674 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -443.220321726319 -443.220344214868 -0.000022488549 -443.220344162181 0.000000052687 -443.220344282586 -0.000000120405 -443.220344325968 -0.000000043382 -443.220344330691 -0.000000004723 -443.220344331297 -0.000000000606 -443.220344331328 -0.000000000032 -443.220344331337 -0.000000000009 -443.220344331 9 4.409227774506e+02 -2.136316717708e+03 6.997830881185e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 402653184 MDV= 366325455 LenX= 366325455 LenY= 366308114 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.721705 -14.027693 -9.989906 -9.939030 -9.927802 -9.922605 -9.898228 -9.896964 -9.887968 -9.884140 -0.934798 -0.846739 -0.728628 -0.697958 -0.671033 -0.621063 -0.583879 -0.582238 -0.526055 -0.475984 -0.444499 -0.426292 -0.402138 -0.397641 -0.385666 -0.379979 -0.364719 -0.355718 -0.343958 -0.337581 -0.333320 -0.323630 -0.318684 -0.309746 -0.306013 -0.296015 -0.228580 -0.201802 -0.190888 -0.051730 0.007670 0.078402 0.085968 0.098921 0.101758 0.102996 0.111507 0.127316 0.128642 0.138559 0.147373 0.151499 0.159744 0.168316 0.172417 0.177176 0.180509 0.184922 0.196416 0.207308 0.217917 0.226363 0.236141 0.247316 0.252737 0.269171 0.275498 0.282967 0.290621 0.300065 0.310015 0.327093 0.340120 0.347535 0.359972 0.369235 0.391186 0.413871 0.424788 0.430459 0.440322 0.470974 0.476709 0.494292 0.513743 0.527701 0.568135 0.584978 0.628658 0.639038 0.692093 0.727319 0.804250 0.815897 0.835026 0.871448 0.884602 0.891659 0.931314 0.942771 0.960371 0.974643 1.039727 1.048823 1.053763 1.085463 1.090812 1.102975 1.106644 1.113384 1.140790 1.152827 1.172384 1.204556 1.239763 1.277121 1.308075 1.414966 1.472024 1.713192 22.355177 22.502646 22.536419 22.572330 22.618080 22.631571 22.648279 22.692243 31.505597 41.579407 29.117697 22.046727 15.957299 15.959079 15.958927 15.956125 15.955540 15.957188 15.955970 15.957250 2.392407 2.075021 1.537356 1.458379 1.512071 1.421170 1.539234 1.445552 1.436169 1.324320 1.147523 1.265167 1.071807 1.183600 1.172745 1.206345 1.008192 1.341198 1.422853 1.225397 1.164833 1.305409 1.296864 1.273489 1.505707 1.326669 1.247800 2.044941 2.287369 1.653282 1.888267 1.087767 1.023146 1.249119 1.196971 1.467330 1.298648 1.110384 1.338563 1.061127 1.178064 1.127849 0.998180 1.183640 1.027055 1.113527 0.958006 1.086061 1.333841 1.206645 0.873959 1.362661 1.341117 1.239872 1.433284 1.376306 1.253947 1.585431 1.623927 1.464866 1.866233 1.493569 1.617883 1.930437 1.438640 2.008821 2.443620 2.604574 2.347005 1.932337 2.164831 2.389635 2.535103 1.727836 1.789240 2.163172 2.898447 2.314031 2.088199 2.124449 2.211999 2.498730 2.441557 2.519002 2.764376 2.838376 2.796106 2.987216 3.081349 3.032249 2.965186 2.940100 2.809068 2.687293 2.632916 2.622654 2.654774 2.592588 2.602473 2.689638 2.659099 2.641513 2.655418 2.700495 2.844042 2.618540 2.758088 2.794554 3.860069 5.189187 57.408312 57.408421 57.408142 57.387758 57.380048 57.394953 57.386453 57.394433 80.072913 105.844109 4.409227774506D+02 PT1235.400S Sun Jan 7 00:13:45 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C C H H H H H H H H H H H H H H H -0.239846 -0.130693 -0.339038 -0.345881 0.084292 -0.670183 -0.662028 0.413895 -0.823014 -0.712632 0.257405 0.203604 0.229752 0.210331 0.207990 0.242940 0.221020 0.218399 0.236695 0.218042 0.232474 0.224355 0.255564 0.235233 0.231327 0.00000 -9.92261 -9.89823 -9.89696 -9.88797 -9.88414 -0.93480 -0.84674 -0.72863 -0.69796 -0.67103 -0.62106 -0.58388 -0.58224 -0.52605 -0.47598 -0.44450 -0.42629 -0.40214 -0.39764 -0.38567 -0.37998 -0.36472 -0.35572 -0.34396 -0.33758 -0.33332 -0.32363 -0.31868 -0.30975 -0.30601 -0.29602 -0.22858 -0.20180 -0.19089 -0.05173 0.00767 0.07840 0.08597 0.09892 0.10176 0.10300 0.11151 0.12732 0.12864 0.13856 0.14737 0.15150 0.15974 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0.10242 -0.07737 -0.19113 0.17998 0.38700 -0.18290 0.26965 0.05479 0.10256 0.08207 -0.01419 0.16683 -0.16881 0.18366 0.18487 0.91784 -0.97593 0.01932 -0.22261 0.06029 0.02606 -0.00483 0.00128 0.00178 -0.00229 -0.00903 0.00636 -0.00557 -0.00436 0.00220 0.00015 -0.00001 0.00284 0.00041 0.00032 -0.00099 0.00139 -0.00100 -0.00146 0.00030 0.00922 -0.00111 0.01601 0.00096 0.00992 -0.01770 -0.02496 0.00415 0.05351 -0.01466 0.05211 0.03183 -0.03253 -0.00251 0.01032 -0.01294 0.00278 -0.00448 -0.00794 -0.04626 -0.02886 0.15776 0.03526 0.03567 0.06802 -0.04184 -0.00244 0.00397 -0.02946 0.04325 -0.02385 -0.51538 -0.05603 -0.12406 0.42506 -0.00848 -0.11590 -0.71420 -0.03230 0.33730 0.20303 -0.29534 0.16134 0.26197 0.01627 -0.38347 -0.39521 -0.29391 -0.09978 0.12455 -0.82805 0.38566 -0.24676 -0.89811 0.08164 -0.87085 0.21197 -0.23472 -0.20698 0.26721 -0.66929 1.12764 -1.10356 0.16672 0.26570 -0.00315 0.47862 -0.16405 0.55145 -0.32235 -0.10100 -0.88317 -0.46283 0.35832 1.62728 0.50734 0.61193 -0.20334 1.33561 -1.95469 0.73355 -0.73040 0.36421 0.89644 0.07935 0.18947 0.51529 -0.12032 -0.42141 -0.57573 -0.32755 0.15015 0.00612 0.11896 -0.79101 0.31286 -1.01663 0.03180 -0.40963 -0.28407 0.19996 -0.19020 0.11102 -1.15173 -0.66670 -1.62361 3.62173 0.29698 0.36411 -0.27956 -0.06954 0.01992 -0.00623 -0.06657 0.00436 0.10694 -0.06484 0.07093 0.00189 -0.01268 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13252 0.85919 0.97033 0.87130 1.29483 1.03232 1.04689 0.44635 0.24417 0.39148 1.15925 0.83106 0.82450 0.69186 0.96081 0.97289 1.12946 0.09279 0.08566 0.37561 1.17432 0.81428 0.73532 0.61996 0.78279 0.93737 0.91095 0.06922 0.14337 0.14479 1.17432 0.81429 0.73348 0.63640 0.97150 0.77302 0.88844 0.20243 0.04212 0.13031 1.17454 0.81406 0.78853 0.28715 0.88826 0.84328 0.75537 0.07205 0.05147 0.18154 1.17425 0.81439 0.72606 0.67919 0.90909 0.91668 0.88192 0.19996 0.21240 0.15887 1.17426 0.81438 0.72718 0.67530 0.92425 0.88694 0.89434 0.22398 0.15759 0.17085 1.17447 0.81400 0.76327 0.37830 0.87547 0.85565 0.82305 -0.07183 0.01305 0.02844 1.17420 0.81430 0.72409 0.74201 0.91060 0.92146 0.89715 0.20337 0.22174 0.19210 1.17442 0.81418 0.75151 0.61574 0.92069 0.85535 0.84230 0.23342 0.19065 0.26792 0.50959 0.23510 0.51715 0.28457 0.51316 0.24046 0.51481 0.26801 0.51117 0.28600 0.50814 0.23113 0.50912 0.27430 0.51109 0.27369 0.51110 0.26810 0.50879 0.27185 0.51045 0.27095 0.50751 0.27115 0.50306 0.22763 0.51215 0.26060 0.51432 0.26374 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C C H H H H H H H H H H H H H H H -0.289382 -0.123880 -0.332367 -0.366314 0.143758 -0.672797 -0.649053 0.346124 -0.801031 -0.666184 0.255310 0.198282 0.246378 0.217183 0.202825 0.260731 0.216584 0.215218 0.220802 0.219359 0.218596 0.221344 0.269313 0.227259 0.221942 0.00000 3.06033548e-01 1.42498936e+00 4.64202202e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7779 3.6220 1.1799 3.8879 -56.0740 -66.9107 -62.0994 0.0710 -2.0220 -2.5269 5.6207 -5.2160 -0.4047 0.0710 -2.0220 -2.5269 -10.3746 7.4660 -18.9105 -0.2416 -4.6092 -5.4436 -1.1433 -3.4425 -2.1718 4.7184 -1211.5651 -831.1201 -255.0893 -51.5790 23.0409 -33.6725 59.6067 44.8074 64.6067 -341.9154 -259.3537 -178.7467 16.7250 15.9689 -12.1331 0 -443.2203443 6.137E-9 3.663E-5 4.1788575,-3.8779799,-0.3008776,0.0528196,-1.5033124,-1.8786515 C01 [X(C8H15N1O1)] 0.3060335 1.4249894 0.4642022 @ -0.000015341 0.000029928 0.000031308 -0.000035966 -0.000115145 -0.000051465 0.000008527 0.000092779 -0.000040473 0.000070567 -0.000072257 0.000064819 0.000014092 0.000103499 0.000062325 -0.000010403 0.000015341 0.000037552 0.000026582 0.000055109 -0.000065054 -0.000001046 -0.000069259 -0.000016899 -0.000007519 -0.000002802 0.000012502 -0.000056211 0.000035598 -0.000047218 -0.000030528 -0.000005276 0.000025176 0.000017212 -0.000003134 -0.000000602 0.000011407 0.000006021 -0.000020784 0.000007532 0.000039361 0.000023996 -0.000003501 -0.000032872 -0.000008609 0.000011602 -0.000002039 0.000020536 -0.000024915 0.000006266 0.000020441 -0.000036434 0.000015597 0.000021455 0.000011348 -0.000007546 0.000000223 -0.000004900 -0.000029211 -0.000014050 0.000022470 0.000010992 -0.000012798 -0.000005316 -0.000000216 -0.000044240 -0.000007347 0.000011030 -0.000009271 0.000044800 -0.000030214 -0.000011667 -0.000006708 -0.000051550 0.000022796 126.0917 AuxInfo=1/0/N:6,7,10,9,3,4,8,5,2,1/E:(1,2)(5,6)/CRV:3.3,7.3,8.3,10.1/rA:25O1NCCC3CCC3CC3HHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s5;s8;s8;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000228225 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:6,7,10,9,3,4,8,5,2,1/E:(1,2)(5,6)/CRV:3.3,7.3,8.3,10.1/rA:25O1NCCC3CCC3CC3HHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s5;s8;s8;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10804.inp" -scrdir="/scratch/" chk=000228225-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000051 0.021646 0.009189 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.543600e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 552.3905178031 130 300 130 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:6,7,10,9,3,4,8,5,2,1/E:(1,2)(5,6)/CRV:3.3,7.3,8.3,10.1/rA:25O1NCCC3CCC3CC3HHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s5;s8;s8;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326355 0.000000 2.734309 1.487114 0.000000 3.703131 1.481609 2.527609 0.000000 1.278280 1.392761 2.454067 2.554907 0.000000 3.268399 2.522963 1.544323 3.333478 3.236224 0.000000 4.735070 2.536038 3.249191 1.544223 3.628013 4.362692 0.000000 2.408919 2.523116 3.867010 3.029087 1.517417 4.609226 3.998247 0.000000 2.940410 3.701625 4.901608 4.214734 2.547473 5.273630 5.375879 1.516165 0.000000 3.497917 3.131624 4.539929 3.236959 2.519722 5.541697 3.717788 1.360277 2.531124 0.000000 2.413650 2.103601 1.102780 3.394218 2.569133 2.174710 3.960117 4.046010 5.052453 4.724620 0.000000 3.757081 2.108197 1.105203 2.611750 3.323844 2.193958 2.841117 4.599349 5.776995 5.028160 1.790542 0.000000 3.893294 2.108017 3.425560 1.101500 2.643180 4.095102 2.179257 2.541858 3.584551 2.651249 4.199650 3.676085 0.000000 4.261118 2.107903 2.670212 1.109435 3.259955 3.000607 2.177928 3.865035 4.831214 4.245601 3.720243 2.656328 1.779965 0.000000 3.984457 2.800908 2.206220 3.119863 3.675113 1.105768 4.222231 4.840562 5.455351 5.720257 3.106090 2.574573 3.818176 2.450735 0.000000 2.761117 2.800011 2.180789 3.811480 3.022851 1.102553 5.032192 4.341147 4.725889 5.464270 2.492442 3.101256 4.351084 3.602428 1.796414 0.000000 4.051536 3.471418 2.187758 4.266598 4.198884 1.105515 5.089798 5.634806 6.305393 6.537452 2.527720 2.522244 5.118614 3.875323 1.787730 1.789900 0.000000 4.989757 2.821365 3.002700 2.206172 4.067601 4.154925 1.104794 4.745355 6.142123 4.582095 3.660555 2.261128 3.108714 2.553124 4.104310 4.987856 4.670572 0.000000 4.699073 2.835648 3.710859 2.198233 3.606847 5.015680 1.103856 3.752313 5.219815 3.164790 4.174276 3.422432 2.534888 3.104273 5.046432 5.565262 5.759835 1.785968 0.000000 5.707138 3.476575 4.201901 2.184559 4.537326 5.129590 1.105665 4.703361 5.983301 4.306621 5.003360 3.730123 2.517156 2.497037 4.784523 5.828242 5.849487 1.785381 1.790387 0.000000 3.944478 4.602418 5.892688 4.925410 3.499385 6.339554 5.944720 2.178049 1.103084 2.668182 6.041918 6.704018 4.138955 5.598783 6.469976 5.822771 7.383901 6.808902 5.667487 6.446102 0.000000 3.318624 3.802534 4.930680 4.158782 2.886533 5.010724 5.501107 2.176166 1.107567 3.257968 5.257147 5.813923 3.495729 4.537100 5.016639 4.424219 6.063823 6.266915 5.556150 6.007250 1.793952 0.000000 2.605042 4.051520 5.020209 4.871986 2.726748 5.316126 6.041253 2.152663 1.104522 3.249105 4.963543 5.997803 4.424156 5.466825 5.676688 4.611096 6.254991 6.681010 5.865593 6.768022 1.800912 1.775677 0.000000 4.404697 4.199051 5.626100 4.162385 3.521729 6.571106 4.567462 2.143528 2.776699 1.096482 5.807281 6.108270 3.406348 5.123633 6.694895 6.435091 7.589522 5.504172 3.952636 4.989028 2.451850 3.539116 3.555854 0.000000 3.798974 2.995108 4.294844 2.983473 2.776026 5.512268 3.023294 2.153742 3.537173 1.095353 4.468624 4.570370 2.663311 4.080203 5.717779 5.630705 6.427862 3.822081 2.256803 3.665879 3.760873 4.204021 4.165171 1.865082 0.000000 C8H15NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:6,7,10,9,3,4,8,5,2,1/E:(1,2)(5,6)/CRV:3.3,7.3,8.3,10.1/rA:25O1NCCC3CCC3CC3HHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s3;s4;s5;s8;s8;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5733214 1.0459388 0.7206774 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20355 LenC2= 3973 LenP2D= 13871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.03D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 128 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -442.930869828826 -442.833697495649 0.097172333177 -443.065719772100 -0.232022276451 -443.130693127734 -0.064973355634 -443.206924421721 -0.076231293987 -443.219108634727 -0.012184213005 -443.220042014489 -0.000933379762 -443.220130722557 -0.000088708068 -443.220139500139 -0.000008777582 -443.220336295062 -0.000196794923 -443.220336442213 -0.000000147151 -443.220336397573 0.000000044640 -443.220336466203 -0.000000068630 -443.220336476801 -0.000000010597 -443.220336476929 -0.000000000129 -443.220336476977 -0.000000000048 -443.220336476966 0.000000000011 -443.220336477 17 4.409227697251e+02 -2.136316727688e+03 6.997831036826e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451930. IVT= 71080 IEndB= 71080 NGot= 939524096 MDV= 903196147 LenX= 903196147 LenY= 903178806 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37388163. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.55D-15 1.28D-09 XBig12= 1.83D+02 7.46D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.55D-15 1.28D-09 XBig12= 9.31D+01 2.46D+00. 75 vectors produced by pass 2 Test12= 4.55D-15 1.28D-09 XBig12= 2.38D-01 5.62D-02. 75 vectors produced by pass 3 Test12= 4.55D-15 1.28D-09 XBig12= 5.39D-05 7.14D-04. 33 vectors produced by pass 4 Test12= 4.55D-15 1.28D-09 XBig12= 1.65D-09 3.59D-06. 3 vectors produced by pass 5 Test12= 4.55D-15 1.28D-09 XBig12= 3.85D-14 1.66D-08. 1 vectors produced by pass 6 Test12= 4.55D-15 1.28D-09 XBig12= 6.44D-17 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 337 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.819 -1.989 108.362 1.114 -2.306 73.668 162.837 0.109 208.682 6.821 3.106 123.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT810.800S Sun Jan 7 00:17:11 2018 -18.72171 -14.02770 -9.98991 -9.93902 -9.92781 -9.92260 -9.89822 -9.89696 -9.88797 -9.88414 -0.93480 -0.84674 -0.72863 -0.69796 -0.67103 -0.62106 -0.58388 -0.58224 -0.52606 -0.47598 -0.44450 -0.42629 -0.40214 -0.39764 -0.38566 -0.37998 -0.36472 -0.35572 -0.34396 -0.33758 -0.33332 -0.32363 -0.31868 -0.30975 -0.30601 -0.29601 -0.22858 -0.20180 -0.19089 -0.05172 0.00766 0.07842 0.08599 0.09892 0.10177 0.10299 0.11150 0.12730 0.12864 0.13854 0.14735 0.15149 0.15972 0.16832 0.17242 0.17717 0.18051 0.18489 0.19641 0.20731 0.21790 0.22639 0.23614 0.24734 0.25273 0.26917 0.27549 0.28297 0.29058 0.30004 0.31002 0.32710 0.34009 0.34754 0.35996 0.36920 0.39118 0.41387 0.42486 0.43045 0.44031 0.47099 0.47671 0.49432 0.51368 0.52772 0.56811 0.58496 0.62865 0.63904 0.69206 0.72732 0.80421 0.81583 0.83503 0.87142 0.88460 0.89165 0.93130 0.94276 0.96037 0.97463 1.03970 1.04879 1.05376 1.08543 1.09079 1.10295 1.10665 1.11338 1.14079 1.15283 1.17238 1.20454 1.23975 1.27712 1.30805 1.41499 1.47199 1.71319 22.35518 22.50265 22.53642 22.57233 22.61808 22.63156 22.64828 22.69224 31.50559 41.57940 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N C C C C C C C C H H H H H H H H H H H H H H H -0.289291 -0.123813 -0.332512 -0.365991 0.143509 -0.672872 -0.649165 0.346211 -0.801063 -0.666205 0.255353 0.198308 0.246292 0.217121 0.202835 0.260795 0.216603 0.215223 0.220817 0.219379 0.218604 0.221339 0.269311 0.227260 0.221950 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.289291 -0.123813 0.121149 0.097423 0.143509 0.007361 0.006254 0.346211 -0.091809 -0.216995 0.00000 5.24450689e-01 1.22509669e+00 7.50777956e-01 1.09819208e+02 -1.98947218e+00 1.08362407e+02 1.11376262e+00 -2.30632409e+00 7.36684177e+01 -12.9017 0.0004 0.0004 0.0006 12.8371 16.4651 54.7041 64.8789 90.9881 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.6892 64.5546 90.8206 112.5450 148.7031 183.8573 194.1740 209.2650 240.4768 273.0787 314.5485 335.7467 355.4976 404.6389 476.6010 552.1629 558.1610 642.6098 691.9444 756.5005 774.9764 787.0023 864.9895 935.4599 947.1436 953.9022 1001.7529 1022.3419 1053.7820 1070.3645 1079.5477 1101.0958 1122.6602 1208.4968 1231.5307 1293.8490 1305.4226 1347.2951 1359.3640 1383.0871 1385.1081 1387.2584 1406.3497 1431.8599 1452.8638 1453.6421 1466.1186 1471.1074 1472.1693 1478.6354 1483.1699 1487.6904 1546.7635 1651.9066 2972.6341 2976.4652 2985.5107 2985.8097 3016.0226 3061.3958 3069.5510 3070.9659 3085.5856 3086.0669 3094.6973 3096.1251 3099.5022 3107.5034 3197.2946 2.9471 3.6667 2.8208 2.6065 2.6110 1.0554 1.3969 1.1464 2.0251 2.5490 2.8600 2.6484 3.2123 2.3777 3.5673 2.5832 3.2904 1.7384 3.2538 1.8665 1.2670 1.2695 2.4116 1.9273 1.8389 1.4120 1.5085 2.2816 1.5209 2.1870 1.8119 1.7660 2.0157 3.0628 1.9984 1.5367 1.5250 1.2408 1.3130 1.2174 1.2112 1.2357 1.9639 1.3741 1.1355 1.0561 1.0617 1.0566 1.0900 1.0716 1.0632 1.0589 5.4614 5.0031 1.0688 1.0382 1.0363 1.0359 1.0616 1.0944 1.0998 1.0956 1.0969 1.0998 1.0707 1.0906 1.1006 1.1017 1.1139 0.0052 0.0090 0.0137 0.0195 0.0340 0.0210 0.0310 0.0296 0.0690 0.1120 0.1667 0.1759 0.2392 0.2294 0.4774 0.4640 0.6040 0.4230 0.9179 0.6294 0.4484 0.4633 1.0631 0.9937 0.9719 0.7570 0.8919 1.4050 0.9951 1.4763 1.2441 1.2615 1.4968 2.6355 1.7857 1.5157 1.5312 1.3270 1.4295 1.3721 1.3691 1.4011 2.2885 1.6598 1.4121 1.3148 1.3446 1.3473 1.3918 1.3804 1.3780 1.3807 7.6984 8.0439 5.5644 5.4191 5.4420 5.4411 5.6898 6.0431 6.1054 6.0879 6.1531 6.1712 6.0418 6.1598 6.2299 6.2682 6.7092 0.5153 2.6636 1.9361 0.3666 0.2778 0.8805 1.1108 0.3670 4.2213 1.1534 0.3204 0.9750 11.4437 5.5995 14.3955 1.1170 7.1198 4.5556 5.7361 4.4332 8.0705 11.6938 11.7066 2.9419 4.1209 66.8623 3.3310 4.6588 5.6638 11.9334 5.5601 20.8999 73.2006 27.1466 40.9414 20.4636 27.4140 2.4055 13.4231 22.1097 9.6565 48.3712 41.9244 36.9875 36.4036 5.1112 6.8277 7.8963 0.5134 40.6243 10.1507 23.0563 232.1030 11.0236 35.5312 24.7472 33.8145 22.2012 36.9401 16.3956 14.7220 7.6711 49.7148 23.7886 2.4440 37.4135 17.9594 27.3891 20.5597 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.00 -0.05 0.00 -0.02 0.00 0.01 0.01 -0.02 -0.04 -0.05 0.06 0.00 -0.01 -0.03 0.02 -0.01 -0.05 -0.04 0.00 0.14 0.01 0.01 -0.04 0.09 0.14 0.21 -0.03 -0.08 -0.25 0.02 0.04 -0.03 0.00 0.03 0.01 -0.07 -0.09 0.03 -0.07 -0.08 0.08 0.02 -0.04 -0.03 0.02 -0.02 -0.07 0.02 0.00 -0.06 -0.04 0.03 0.13 -0.05 0.04 0.16 -0.05 -0.04 0.19 0.09 0.14 0.21 0.18 0.33 0.22 0.05 0.04 0.39 -0.02 -0.06 -0.27 -0.07 -0.19 -0.40 -0.02 -0.11 0.22 -0.03 0.00 -0.03 -0.04 0.03 -0.12 -0.01 -0.04 0.03 -0.03 -0.05 0.09 0.16 0.12 -0.12 0.06 -0.01 0.13 -0.03 0.00 -0.02 -0.15 0.05 -0.11 0.08 0.01 -0.07 -0.13 -0.04 -0.06 -0.10 0.06 -0.27 -0.01 -0.04 0.01 -0.04 -0.11 0.05 0.27 0.19 -0.18 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